prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate

C19H30O5 — CID 24805382

IUPACprop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate
SMILESC#CCCC[C@@H](OCOC)[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)OCC=C
InChIInChI=1S/C19H30O5/c1-6-8-9-10-18(24-14-22-5)16(4)17(20)12-11-15(3)19(21)23-13-7-2/h1,7,11,16-18,20H,2,8-10,12-14H2,3-5H3/b15-11+/t16-,17-,18+/m0/s1
InChIKeyYLWDETDSORVRMK-YJRLUFNCSA-N
MW338.44 g/mol
LogP2.84
Rot. Bonds13

About prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate

prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate (PubChem CID 24805382) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate.

Molecular Properties

Compound Nameprop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate
PubChem CID24805382
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nameprop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate
SMILESC#CCCC[C@@H](OCOC)[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)OCC=C
InChIInChI=1S/C19H30O5/c1-6-8-9-10-18(24-14-22-5)16(4)17(20)12-11-15(3)19(21)23-13-7-2/h1,7,11,16-18,20H,2,8-10,12-14H2,3-5H3/b15-11+/t16-,17-,18+/m0/s1
InChIKeyYLWDETDSORVRMK-YJRLUFNCSA-N
XLogP2.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(2S,4R,5S)-5-[(E)-9-hydroxy-3-methylnon-3-en-7-ynyl]-4-(methoxymethoxy)-4-methyloxolan-2-yl]-2-methylprop-2-enoate
CID 11361830
(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 25108201
5,7-Dihydroxy-2,6-dimethyldodec-2-en-11-ynoic acid
CID 91537567
methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate
CID 138980714
propan-2-yl (2E,12E,16E)-7,9,15-trihydroxy-2,6,8,14-tetramethyloctadeca-2,12,16-trienoate
CID 101054889
4-[(2R,6R)-2-[(2S,6S,7E,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59806045
4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 90754369
[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl] methyl carbonate
CID 117815527
1-[[(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl]oxycarbonyloxy]ethyl acetate
CID 117815571
(5E,8S,11Z,13Z,15S)-16-[(E)-6-[(2S)-2-ethyl-3-methyl-6-oxo-2,3-dihydropyran-4-yl]hex-2-en-2-yl]-10-hydroxy-8-(methoxymethoxy)-6,7,9,15-tetramethyl-1-oxacyclohexadeca-5,11,13-trien-2-one
CID 121299649
(22-Hexa-3,5-dien-2-yl-8,14,20-trihydroxy-7,13,15,17,21-pentamethyl-2-oxo-1-oxacyclodocosa-3,5,11-trien-10-yl) 2,3,3-trimethylpent-4-yn-2-yl carbonate
CID 123153513
(2-Hexa-3,5-dien-2-yl-4,14,16-trihydroxy-3,7,9,11,17-pentamethyl-22-oxo-1-oxacyclodocosa-12,18,20-trien-10-yl) 2,4,4-trimethylhex-5-yn-2-yl carbonate
CID 123353439

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate?
The IUPAC name of prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate (CID 24805382) is prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate.
What is the SMILES notation for prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate?
The canonical SMILES for prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate is C#CCCC[C@@H](OCOC)[C@@H](C)[C@@H](O)C/C=C(\C)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate?
The InChIKey is YLWDETDSORVRMK-YJRLUFNCSA-N. The full InChI is InChI=1S/C19H30O5/c1-6-8-9-10-18(24-14-22-5)16(4)17(20)12-11-15(3)19(21)23-13-7-2/h1,7,11,16-18,20H,2,8-10,12-14H2,3-5H3/b15-11+/t16-,17-,18+/m0/s1.
What are the key properties of prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate?
prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate has a molecular weight of 338.44 g/mol, XLogP of 2.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,5S,6S,7R)-5-hydroxy-7-(methoxymethoxy)-2,6-dimethyldodec-2-en-11-ynoate is sourced from PubChem (CID 24805382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).